MMsINC Database Search


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MMsINC code: MMs03233422

Type: Neutral
Formula: C₂₂H₂₀N₂OS

SMILES:

S(Cn1c2c(nc1C(O)c1ccc(cc1)C)cccc2)c1ccccc1

InChI:

InChI=1/C22H20N2OS/c1-16-11-13-17(14-12-16)21(25)22-23-19-9-5-6-10-20(19)24(22)15-26-18-7-3-2-4-8-18/h2-14,21,25H,15H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.772 kcal/mol

Physical Properties
Molecular Weight: 360.481 g/mol	logS: -6.06449	SlogP: 5.53812	Reactive groups: 0

Topological Properties
Globularity: 0.128735	Sterimol/B1: 2.37978	Sterimol/B2: 2.48637	Sterimol/B3: 5.92559
Sterimol/B4: 10.6783	Sterimol/L: 16.0544

Surface and Volume Properties
Accessible surface: 638.77	Positive charged surface: 333.354	Negative charged surface: 305.416	Volume: 356.625
Hydrophobic surface: 554.695	Hydrophilic surface: 84.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.